propiconazole_RS_CONF132_water

Title:	propiconazole_RS_CONF132_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434571
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF132_water
Cl	1.158484	-1.698342	-1.860244
Cl	5.085948	1.422145	-0.075985
O	-0.851600	-1.705847	0.281010
O	-1.208354	0.156812	1.478592
N	-1.412774	1.707213	-0.951158
N	-2.292212	2.463362	-0.288438
N	-0.707085	3.744833	-1.228723
C	-0.685515	-0.314348	0.273947
C	-1.771823	-2.073819	1.312454
C	-2.252067	-0.727007	1.844344
C	-2.877410	-2.952618	0.767236
C	-1.469839	0.268740	-0.922218
C	0.781055	0.071457	0.193966
C	-3.828647	-3.417874	1.864232
C	1.660994	-0.483978	-0.733664
C	1.278907	1.073785	1.022597
C	-4.927786	-4.320965	1.327937
C	2.985030	-0.079485	-0.819265
C	2.593796	1.500408	0.953806
C	-0.472234	2.483534	-1.492074
C	3.439469	0.912437	0.030684
C	-1.829811	3.668821	-0.489765
H	-1.217368	-2.614792	2.087407
H	-3.205231	-0.425652	1.392724
H	-2.362404	-0.701700	2.926865
H	-2.437370	-3.825401	0.277227
H	-3.434067	-2.403297	0.000239
H	-2.517182	-0.028997	-0.873678
H	-1.074180	-0.114381	-1.861287
H	-4.282805	-2.553810	2.358774
H	-3.261755	-3.946788	2.635723
H	0.630057	1.546090	1.745342
H	-4.512280	-5.210531	0.851297
H	-5.592682	-4.654301	2.125182
H	-5.537666	-3.803961	0.585130
H	3.646753	-0.533631	-1.543241
H	2.944337	2.282216	1.612410
H	0.342643	2.096132	-2.083433
H	-2.329613	4.536947	-0.089867

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.731005
Cl2	C21	1.726868
O3	C8	1.401393
O3	C9	1.430416
O4	C8	1.395178
O4	C10	1.415714
N5	C20	1.334121
N5	C12	1.439895
N5	N6	1.335803
N6	C22	1.306705
N7	C20	1.309727
N7	C22	1.346236
C8	C13	1.518575
C8	C12	1.544657
C9	C10	1.525596
C9	C11	1.513893
C9	H23	1.095730
C10	H24	1.096949
C10	H25	1.088424
C11	H27	1.095402
C11	H26	1.093387
C11	C14	1.524702
C12	H28	1.089922
C12	H29	1.088659
C13	C15	1.394022
C13	C16	1.392533
C14	C17	1.520293
C14	H31	1.093762
C14	H30	1.094275
C15	C18	1.387088
C16	C19	1.384078
C16	H32	1.080018
C17	H34	1.090321
C17	H35	1.091334
C17	H33	1.091402
C18	H36	1.080864
C18	C21	1.383054
C19	C21	1.383122
C19	H37	1.080677
C20	H38	1.078800
C22	H39	1.078593

Solvation input


CPCM Dielectric	-0.02726768Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1817.03334423	Eh
Nuclear Repulsion	2160.50283143	Eh
Electronic Energy	-3977.53617566	Eh
One Electron Energy	-6786.44436343	Eh
Two Electron Energy	2808.90818777	Eh
Potential Energy	-3628.96458654	Eh
Kinetic Energy	1811.93124231	Eh
Virial Ratio	2.00281584
Dispersion correction	-0.021669141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.66097	39.67506	-0.98591
y	-18.82416	17.18273	-1.64143
z	14.05207	-13.43843	0.61364
μ [Debye]			5.11077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03334423	Eh
Final Single Point Energy	-1817.05501338
CPCM Dielectric	-0.02726768	Eh
Nuclear Repulsion	2160.50283143	Eh
Dispersion correction	-0.021669141	Eh

Report data

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